2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione

C63H70F4O4S4 — CID 59601157

IUPAC2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(CCCCCC)c(-c4cc5c(s4)C(=O)C(F)(F)C5=O)s3)ccc2-c2ccc(-c3cc(CCCCCC)c(-c4cc5c(s4)C(=O)C(F)(F)C5=O)s3)cc21
InChIInChI=1S/C63H70F4O4S4/c1-5-9-13-17-19-23-31-61(32-24-20-18-14-10-6-2)47-33-39(49-35-41(25-21-15-11-7-3)53(72-49)51-37-45-55(74-51)59(70)62(64,65)57(45)68)27-29-43(47)44-30-28-40(34-48(44)61)50-36-42(26-22-16-12-8-4)54(73-50)52-38-46-56(75-52)60(71)63(66,67)58(46)69/h27-30,33-38H,5-26,31-32H2,1-4H3
InChIKeySHGZWTAMADWYIX-UHFFFAOYSA-N
MW1095.51 g/mol
LogP20.64
Rot. Bonds28

About 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione

2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione (PubChem CID 59601157) has the molecular formula C63H70F4O4S4 and a molecular weight of 1095.51 g/mol. Its IUPAC name is 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione.

Molecular Properties

Compound Name2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione
PubChem CID59601157
Molecular FormulaC63H70F4O4S4
Molecular Weight1095.51 g/mol
Exact Mass1094.41
IUPAC Name2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(CCCCCC)c(-c4cc5c(s4)C(=O)C(F)(F)C5=O)s3)ccc2-c2ccc(-c3cc(CCCCCC)c(-c4cc5c(s4)C(=O)C(F)(F)C5=O)s3)cc21
InChIInChI=1S/C63H70F4O4S4/c1-5-9-13-17-19-23-31-61(32-24-20-18-14-10-6-2)47-33-39(49-35-41(25-21-15-11-7-3)53(72-49)51-37-45-55(74-51)59(70)62(64,65)57(45)68)27-29-43(47)44-30-28-40(34-48(44)61)50-36-42(26-22-16-12-8-4)54(73-50)52-38-46-56(75-52)60(71)63(66,67)58(46)69/h27-30,33-38H,5-26,31-32H2,1-4H3
InChIKeySHGZWTAMADWYIX-UHFFFAOYSA-N
XLogP20.64
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.51
LogP ≤ 520.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
The IUPAC name of 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione (CID 59601157) is 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione.
What is the SMILES notation for 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
The canonical SMILES for 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione is CCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(CCCCCC)c(-c4cc5c(s4)C(=O)C(F)(F)C5=O)s3)ccc2-c2ccc(-c3cc(CCCCCC)c(-c4cc5c(s4)C(=O)C(F)(F)C5=O)s3)cc21.
What is the InChIKey of 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
The InChIKey is SHGZWTAMADWYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70F4O4S4/c1-5-9-13-17-19-23-31-61(32-24-20-18-14-10-6-2)47-33-39(49-35-41(25-21-15-11-7-3)53(72-49)51-37-45-55(74-51)59(70)62(64,65)57(45)68)27-29-43(47)44-30-28-40(34-48(44)61)50-36-42(26-22-16-12-8-4)54(73-50)52-38-46-56(75-52)60(71)63(66,67)58(46)69/h27-30,33-38H,5-26,31-32H2,1-4H3.
What are the key properties of 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione has a molecular weight of 1095.51 g/mol, XLogP of 20.64, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-[5-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-4-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-3-hexylthiophen-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione is sourced from PubChem (CID 59601157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).